4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol

C13H21N3O3 — CID 107153110

IUPAC4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol
SMILESCc1cnc(NCC(O)CC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-9-7-14-12(5-11(9)16(18)19)15-8-10(17)6-13(2,3)4/h5,7,10,17H,6,8H2,1-4H3,(H,14,15)
InChIKeyYPCKCQCUPPUYTE-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.51
Rot. Bonds5

About 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol

4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol (PubChem CID 107153110) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol
PubChem CID107153110
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol
SMILESCc1cnc(NCC(O)CC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-9-7-14-12(5-11(9)16(18)19)15-8-10(17)6-13(2,3)4/h5,7,10,17H,6,8H2,1-4H3,(H,14,15)
InChIKeyYPCKCQCUPPUYTE-UHFFFAOYSA-N
XLogP2.51
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylbutyl)-5-methyl-4-nitropyridin-2-amine
CID 83267138
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106115637
N-tert-butyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83268004
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
4-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842603
5-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 83267804
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893
N-(cyclopropylmethyl)-5-methyl-4-nitropyridin-2-amine
CID 83267584
N-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)amino]propanamide
CID 83268573

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol?
The IUPAC name of 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol (CID 107153110) is 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol.
What is the SMILES notation for 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol?
The canonical SMILES for 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol is Cc1cnc(NCC(O)CC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol?
The InChIKey is YPCKCQCUPPUYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-7-14-12(5-11(9)16(18)19)15-8-10(17)6-13(2,3)4/h5,7,10,17H,6,8H2,1-4H3,(H,14,15).
What are the key properties of 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol?
4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol is sourced from PubChem (CID 107153110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).